(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

C19H26N4O3 — CID 56852903

IUPAC(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C19H26N4O3/c1-13(2)10-15-18(25)23-9-8-22(12-16(23)17(24)21-15)19(26)20-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,26)(H,21,24)/t15-,16+/m0/s1
InChIKeyKATCLEKPOQCWNP-JKSUJKDBSA-N
MW358.44 g/mol
LogP0.95
Rot. Bonds4

About (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 56852903) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID56852903
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C19H26N4O3/c1-13(2)10-15-18(25)23-9-8-22(12-16(23)17(24)21-15)19(26)20-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,26)(H,21,24)/t15-,16+/m0/s1
InChIKeyKATCLEKPOQCWNP-JKSUJKDBSA-N
XLogP0.95
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 56852903) is (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is KATCLEKPOQCWNP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13(2)10-15-18(25)23-9-8-22(12-16(23)17(24)21-15)19(26)20-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,26)(H,21,24)/t15-,16+/m0/s1.
What are the key properties of (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 56852903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).